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README.md
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---
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configs:
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- config_name: default
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data_files: "main/*.parquet"
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license: lgpl-3.0
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tags:
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- molecular dynamics
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- mlip
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- interatomic potential
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pretty_name: HfO2 DPGEN PRB 2021
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---
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# Dataset
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HfO2 DPGEN PRB 2021
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### Description
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Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs, including transition barriers between different phases.
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<br>Additional details stored in dataset columns prepended with "dataset_".
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### Dataset authors
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Jing Wu, Yuzhi Zhang, Linfeng Zhang, Shi Liu
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### Publication
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https://doi.org/10.1103/PhysRevB.103.024108
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### Original data link
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https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen
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### License
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Lgpl-3.0
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### Number of unique molecular configurations
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28564
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### Number of atoms
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2741376
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### Elements included
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Hf, O
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### Properties included
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energy, atomic forces, cauchy stress
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### Cite this dataset
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Wu, J., Zhang, Y., Zhang, L., and Liu, S. _HfO2 DPGEN PRB 2021_. ColabFit, 2023. https://doi.org/10.60732/9fbd0fcb
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